GENERAL INFO
| Title: | /AB-DB Quinolones - Prulifloxacin -1 Quinolones - Prulifloxacin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499912 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C21H19FN3O6S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1925.35234573 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1925.3523457 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 31.9593 | -0.4703 | 3.3348 | 32.1362 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -455.4522 | -215.5231 | -190.5124 | -33.7872 | 29.5080 | 7.3430 |
Report data
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